MMsINC Database Search


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MMsINC code: MMs01979264

Type: Neutral
Formula: C₂₁H₁₂N₂O₂

SMILES:

O=C1c2c(-c3nn(c4c3c1ccc4)C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C21H12N2O2/c24-20-15-10-5-4-9-14(15)19-18-16(20)11-6-12-17(18)23(22-19)21(25)13-7-2-1-3-8-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.55 kcal/mol

Physical Properties
Molecular Weight: 324.339 g/mol	logS: -6.53931	SlogP: 3.9362	Reactive groups: 0

Topological Properties
Globularity: 0.00058087	Sterimol/B1: 2.13544	Sterimol/B2: 2.26666	Sterimol/B3: 4.22426
Sterimol/B4: 8.19163	Sterimol/L: 15.0014

Surface and Volume Properties
Accessible surface: 536.975	Positive charged surface: 262.482	Negative charged surface: 269.1	Volume: 300.625
Hydrophobic surface: 452.682	Hydrophilic surface: 84.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.